PubChemLite - Acetic acid, [[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]oxy]-, ethyl ester (C20H23N2O9P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COP(=O)(OC[C@@H]1C=C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC3=CC=CC=C3

InChI

InChI=1S/C20H23N2O9P/c1-3-27-18(23)13-29-32(26,31-15-7-5-4-6-8-15)28-12-16-9-10-17(30-16)22-11-14(2)19(24)21-20(22)25/h4-11,16-17H,3,12-13H2,1-2H3,(H,21,24,25)/t16-,17+,32?/m0/s1

InChIKey

WRNCLQKVQCFBJY-KZQCBURKSA-N

Compound name

ethyl 2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy-phenoxyphosphoryl]oxyacetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	467.12138	201.2
[M+Na]+	489.10332	206.3
[M-H]-	465.10682	206.9
[M+NH4]+	484.14792	205.9
[M+K]+	505.07726	206.4
[M+H-H2O]+	449.11136	188.8
[M+HCOO]-	511.11230	223.4
[M+CH3COO]-	525.12795	228.2
[M+Na-2H]-	487.08877	200.1
[M]+	466.11355	209.2
[M]-	466.11465	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.12138

201.2

[M+Na]+

489.10332

206.3

[M-H]-

465.10682

206.9

[M+NH4]+

484.14792

205.9

[M+K]+

505.07726

206.4

[M+H-H2O]+

449.11136

188.8

[M+HCOO]-

511.11230

223.4

[M+CH3COO]-

525.12795

228.2

[M+Na-2H]-

487.08877

200.1

[M]+

466.11355

209.2

[M]-

466.11465

209.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Acetic acid, [[[[(2s,5r)-5-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-2,5-dihydro-2-furanyl]methoxy]phenoxyphosphinyl]oxy]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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